title: Transition polarizability model of induced resonance Raman optical activity.
abstract: Induced resonance Raman optical activity (IRROA) proved to be a very sensitive method to detect molecular chirality. It is exhibited, for example, by complexes of lanthanides with chiral alcohols or ketones. So far, the phenomenon has not been understood at a quantitative level. To elucidate its mechanisms and to correctly relate the spectra to the structure, a transition polarizability model (TPM) is developed and applied to a camphor-europium complex. The model well reproduces the high ROA/Raman intensity ratio of the IRROA observed experimentally. The results additionally indicate a fundamental role of the nonchiral fod ligand in the Eu(fod)3 compound for the chirality enhancement. The TPM model thus serves as a guidance for both experimental and theoretical studies to come.
authors.affiliation: Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan.
authors.forename: Shigeki
authors.initials: S
authors.lastname: Yamamoto
authors.forename: Petr
authors.initials: P
authors.lastname: Bouř
mesh_terms: D002164:Camphor / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D005063:Europium / Q000737:chemistry*; D008958:Models, Molecular; D013059:Spectrum Analysis, Raman
chemical_list: D056831:Coordination Complexes; D005063:Europium; D002164:Camphor
keywords: density functional computations; europium complexes; induced resonance Raman optical activity; light scattering